REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3clz_1_A DATA FIRST_RESID 416 DATA SEQUENCE NHYGPIPGIP VGTMWRFRVQ VSESGVHRPH VAGIHGRSND GAYSLVLAGG DATA SEQUENCE YEDDVDHGNF FTYTGSGGRD LSGNKRTAEQ SCDQKLTNTN RALALNCFAP DATA SEQUENCE INDQEGAEAK DWRSGKPVRV VRNVKGGKNS KYAPAEGNRY DGIYKVVKYW DATA SEQUENCE PEKGKSGFLV WRYLLRRDDD EPGPWTKEGK DRIKKLGLTM QYPEGYLEAL DATA SEQUENCE ANAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 416 N HA 0.000 nan 4.740 nan 0.000 0.220 416 N C 0.000 175.071 175.510 -0.731 0.000 1.280 416 N CA 0.000 52.650 53.050 -0.667 0.000 0.885 416 N CB 0.000 38.332 38.487 -0.258 0.000 1.341 417 H N 0.267 118.987 119.070 -0.584 0.000 2.610 417 H HA 0.369 4.922 4.556 -0.004 0.000 0.336 417 H C -1.308 173.843 175.328 -0.294 0.000 1.087 417 H CA 0.044 55.900 56.048 -0.320 0.000 1.405 417 H CB 0.394 30.064 29.762 -0.155 0.000 1.460 417 H HN 0.177 nan 8.280 nan 0.000 0.538 418 Y N 3.541 123.478 120.300 -0.605 0.000 2.323 418 Y HA 0.459 5.007 4.550 -0.003 0.000 0.331 418 Y C 1.050 176.611 175.900 -0.566 0.000 1.092 418 Y CA 0.644 58.531 58.100 -0.355 0.000 1.150 418 Y CB 1.615 39.993 38.460 -0.136 0.000 1.200 418 Y HN 1.113 nan 8.280 nan 0.000 0.472 419 G N 3.374 112.191 108.800 0.028 0.000 2.631 419 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.504 419 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.504 419 G C -3.101 171.941 174.900 0.237 0.000 1.306 419 G CA -1.478 43.690 45.100 0.115 0.000 0.897 419 G HN 0.466 nan 8.290 nan 0.000 0.520 420 P HA 0.354 nan 4.420 nan 0.000 0.269 420 P C 0.183 177.625 177.300 0.236 0.000 1.217 420 P CA -0.184 63.073 63.100 0.262 0.000 0.783 420 P CB 0.384 32.246 31.700 0.271 0.000 0.898 421 I N 2.693 123.298 120.570 0.058 0.000 2.396 421 I HA 0.164 4.332 4.170 -0.004 0.000 0.289 421 I C -1.951 174.162 176.117 -0.006 0.000 1.056 421 I CA -2.760 58.522 61.300 -0.032 0.000 1.365 421 I CB -0.331 37.619 38.000 -0.084 0.000 1.407 421 I HN 0.128 nan 8.210 nan 0.000 0.509 422 P HA 0.053 nan 4.420 nan 0.000 0.260 422 P C 0.942 178.248 177.300 0.011 0.000 1.172 422 P CA 0.762 63.864 63.100 0.003 0.000 0.760 422 P CB 0.399 32.081 31.700 -0.030 0.000 0.773 423 G N 2.879 111.701 108.800 0.035 0.000 2.162 423 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.260 423 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.260 423 G C 0.134 175.064 174.900 0.050 0.000 0.976 423 G CA -0.286 44.836 45.100 0.036 0.000 0.655 423 G HN 0.534 nan 8.290 nan 0.000 0.533 424 I N 3.054 123.664 120.570 0.067 0.000 2.347 424 I HA 0.268 4.436 4.170 -0.004 0.000 0.283 424 I C -1.761 174.461 176.117 0.175 0.000 1.058 424 I CA -2.120 59.237 61.300 0.096 0.000 1.202 424 I CB 1.379 39.429 38.000 0.084 0.000 1.386 424 I HN -0.066 nan 8.210 nan 0.000 0.475 425 P HA 0.113 nan 4.420 nan 0.000 0.274 425 P C -0.065 177.383 177.300 0.246 0.000 1.231 425 P CA -0.224 62.975 63.100 0.165 0.000 0.790 425 P CB 1.117 32.854 31.700 0.062 0.000 0.951 426 V N 1.781 121.789 119.914 0.157 0.000 2.694 426 V HA 0.235 4.353 4.120 -0.004 0.000 0.306 426 V C 1.785 177.860 176.094 -0.032 0.000 1.054 426 V CA 2.114 64.388 62.300 -0.043 0.000 1.161 426 V CB -0.367 31.345 31.823 -0.185 0.000 0.916 426 V HN 1.103 nan 8.190 nan 0.000 0.490 427 G N 3.445 112.221 108.800 -0.040 0.000 2.213 427 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.226 427 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.226 427 G C 0.334 175.166 174.900 -0.114 0.000 0.992 427 G CA 0.002 45.066 45.100 -0.061 0.000 0.632 427 G HN 0.769 nan 8.290 nan 0.000 0.511 428 T N 2.110 116.583 114.554 -0.135 0.000 2.934 428 T HA 0.500 4.847 4.350 -0.004 0.000 0.306 428 T C 0.479 174.763 174.700 -0.693 0.000 1.042 428 T CA 0.757 62.595 62.100 -0.438 0.000 1.145 428 T CB 0.673 69.229 68.868 -0.519 0.000 0.982 428 T HN 0.346 nan 8.240 nan 0.000 0.544 429 M N 3.208 122.339 119.600 -0.781 0.000 2.465 429 M HA 0.511 4.989 4.480 -0.004 0.000 0.316 429 M C -1.022 174.847 176.300 -0.719 0.000 1.121 429 M CA -0.613 54.334 55.300 -0.588 0.000 0.934 429 M CB 2.336 34.753 32.600 -0.305 0.000 1.692 429 M HN 0.527 nan 8.290 nan 0.000 0.444 430 W N 0.690 121.909 121.300 -0.135 0.000 2.915 430 W HA 0.413 5.071 4.660 -0.003 0.000 0.337 430 W C 0.397 176.752 176.519 -0.273 0.000 1.102 430 W CA -0.806 56.423 57.345 -0.193 0.000 1.224 430 W CB 1.564 30.960 29.460 -0.107 0.000 1.416 430 W HN 0.679 nan 8.180 nan 0.000 0.503 431 R N 1.318 121.693 120.500 -0.209 0.000 2.073 431 R HA 0.040 4.377 4.340 -0.004 0.000 0.229 431 R C 0.028 175.976 176.300 -0.587 0.000 1.120 431 R CA 1.491 57.284 56.100 -0.511 0.000 0.967 431 R CB -0.324 29.515 30.300 -0.768 0.000 0.862 431 R HN 0.250 nan 8.270 nan 0.000 0.436 432 F N -0.112 119.809 119.950 -0.047 0.000 2.522 432 F HA 0.462 4.988 4.527 -0.003 0.000 0.324 432 F C 1.295 177.043 175.800 -0.088 0.000 1.077 432 F CA -1.156 56.803 58.000 -0.069 0.000 0.944 432 F CB 1.276 40.209 39.000 -0.112 0.000 1.175 432 F HN -0.286 nan 8.300 nan 0.000 0.468 433 R N 0.591 121.163 120.500 0.120 0.000 2.119 433 R HA -0.156 4.182 4.340 -0.004 0.000 0.246 433 R C 2.128 178.334 176.300 -0.156 0.000 1.146 433 R CA 1.415 57.511 56.100 -0.007 0.000 0.962 433 R CB -0.915 29.406 30.300 0.035 0.000 0.863 433 R HN 0.600 nan 8.270 nan 0.000 0.442 434 V N 1.548 121.330 119.914 -0.220 0.000 2.453 434 V HA -0.303 3.815 4.120 -0.004 0.000 0.252 434 V C 2.062 177.963 176.094 -0.322 0.000 1.068 434 V CA 1.919 63.934 62.300 -0.475 0.000 1.070 434 V CB -0.192 31.369 31.823 -0.437 0.000 0.664 434 V HN 0.413 nan 8.190 nan 0.000 0.461 435 Q N -1.047 118.635 119.800 -0.197 0.000 2.137 435 Q HA -0.087 4.251 4.340 -0.004 0.000 0.198 435 Q C 2.179 177.813 176.000 -0.609 0.000 0.960 435 Q CA 1.614 57.282 55.803 -0.225 0.000 0.847 435 Q CB -0.122 28.616 28.738 -0.001 0.000 0.915 435 Q HN 0.631 nan 8.270 nan 0.000 0.448 436 V N 0.505 119.977 119.914 -0.737 0.000 2.407 436 V HA -0.254 3.864 4.120 -0.004 0.000 0.248 436 V C 2.087 177.824 176.094 -0.595 0.000 1.055 436 V CA 1.904 63.569 62.300 -1.059 0.000 1.049 436 V CB -0.545 30.901 31.823 -0.629 0.000 0.662 436 V HN 0.272 nan 8.190 nan 0.000 0.455 437 S N 0.692 116.175 115.700 -0.361 0.000 2.345 437 S HA -0.202 4.266 4.470 -0.004 0.000 0.220 437 S C 1.875 176.363 174.600 -0.187 0.000 1.031 437 S CA 1.686 59.758 58.200 -0.213 0.000 0.996 437 S CB -0.382 62.760 63.200 -0.097 0.000 0.882 437 S HN 0.879 nan 8.310 nan 0.000 0.445 438 E N 1.829 121.916 120.200 -0.187 0.000 2.409 438 E HA -0.087 4.261 4.350 -0.004 0.000 0.198 438 E C 1.845 178.372 176.600 -0.120 0.000 1.024 438 E CA 1.190 57.521 56.400 -0.116 0.000 0.861 438 E CB -0.406 29.248 29.700 -0.076 0.000 0.788 438 E HN 0.604 nan 8.360 nan 0.000 0.521 439 S N 0.151 115.728 115.700 -0.206 0.000 2.461 439 S HA 0.133 4.601 4.470 -0.004 0.000 0.228 439 S C 1.816 176.341 174.600 -0.126 0.000 1.005 439 S CA 0.713 58.829 58.200 -0.140 0.000 0.942 439 S CB -0.039 63.035 63.200 -0.208 0.000 0.776 439 S HN 0.539 nan 8.310 nan 0.000 0.514 440 G N 0.139 108.848 108.800 -0.153 0.000 2.241 440 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.244 440 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.244 440 G C 0.873 175.712 174.900 -0.101 0.000 0.998 440 G CA 0.297 45.329 45.100 -0.113 0.000 0.621 440 G HN 0.640 nan 8.290 nan 0.000 0.519 441 V N -0.003 119.810 119.914 -0.168 0.000 2.295 441 V HA 0.045 4.163 4.120 -0.004 0.000 0.246 441 V C 1.164 177.259 176.094 0.001 0.000 1.049 441 V CA 2.522 64.729 62.300 -0.155 0.000 1.024 441 V CB -0.204 31.452 31.823 -0.278 0.000 0.648 441 V HN 0.726 nan 8.190 nan 0.000 0.447 442 H N -1.298 117.674 119.070 -0.163 0.000 3.021 442 H HA 0.415 4.969 4.556 -0.003 0.000 0.293 442 H C 0.964 176.220 175.328 -0.120 0.000 1.244 442 H CA -0.505 55.498 56.048 -0.073 0.000 1.596 442 H CB 0.475 30.199 29.762 -0.063 0.000 1.720 442 H HN -0.018 nan 8.280 nan 0.000 0.537 443 R N 2.334 122.605 120.500 -0.382 0.000 2.091 443 R HA -0.036 4.301 4.340 -0.004 0.000 0.238 443 R C -1.389 174.683 176.300 -0.379 0.000 1.136 443 R CA 0.692 56.548 56.100 -0.407 0.000 0.959 443 R CB -1.050 28.937 30.300 -0.522 0.000 0.856 443 R HN 0.433 nan 8.270 nan 0.000 0.437 444 P HA -0.040 nan 4.420 nan 0.000 0.268 444 P C -0.319 176.981 177.300 -0.001 0.000 1.204 444 P CA 0.779 63.701 63.100 -0.297 0.000 0.768 444 P CB 0.427 31.942 31.700 -0.309 0.000 0.842 445 H N 0.867 119.869 119.070 -0.113 0.000 2.502 445 H HA -0.003 4.551 4.556 -0.003 0.000 0.283 445 H C 1.066 176.398 175.328 0.006 0.000 1.015 445 H CA 0.568 56.586 56.048 -0.050 0.000 1.298 445 H CB 0.473 30.202 29.762 -0.055 0.000 1.411 445 H HN 0.158 nan 8.280 nan 0.000 0.556 446 V N -0.101 119.896 119.914 0.139 0.000 3.029 446 V HA 0.206 4.324 4.120 -0.004 0.000 0.230 446 V C 0.942 177.116 176.094 0.133 0.000 1.254 446 V CA 0.359 62.728 62.300 0.115 0.000 1.276 446 V CB 0.091 31.964 31.823 0.083 0.000 1.080 446 V HN 0.273 nan 8.190 nan 0.000 0.495 447 A N 0.947 123.837 122.820 0.118 0.000 2.561 447 A HA 0.387 4.705 4.320 -0.004 0.000 0.234 447 A C 1.653 179.391 177.584 0.257 0.000 1.055 447 A CA 0.773 52.897 52.037 0.145 0.000 0.756 447 A CB 0.034 19.088 19.000 0.090 0.000 0.986 447 A HN 0.512 nan 8.150 nan 0.000 0.505 448 G N 1.404 110.335 108.800 0.217 0.000 2.403 448 G HA2 0.133 4.091 3.960 -0.004 0.000 0.216 448 G HA3 0.133 4.091 3.960 -0.004 0.000 0.216 448 G C 0.504 175.558 174.900 0.255 0.000 1.154 448 G CA 0.592 45.825 45.100 0.221 0.000 0.784 448 G HN 0.673 nan 8.290 nan 0.000 0.538 449 I N -0.353 120.355 120.570 0.230 0.000 2.412 449 I HA 0.268 4.436 4.170 -0.004 0.000 0.296 449 I C -0.546 175.704 176.117 0.221 0.000 0.987 449 I CA -0.810 60.600 61.300 0.183 0.000 1.180 449 I CB 2.090 40.102 38.000 0.021 0.000 1.340 449 I HN 0.074 nan 8.210 nan 0.000 0.455 450 H N 5.194 124.321 119.070 0.095 0.000 2.597 450 H HA 0.667 5.221 4.556 -0.004 0.000 0.303 450 H C -0.555 174.702 175.328 -0.119 0.000 1.057 450 H CA -0.553 55.468 56.048 -0.045 0.000 1.261 450 H CB 0.997 30.698 29.762 -0.101 0.000 1.397 450 H HN 0.823 nan 8.280 nan 0.000 0.461 451 G N 4.375 113.097 108.800 -0.130 0.000 2.703 451 G HA2 0.308 4.265 3.960 -0.004 0.000 0.294 451 G HA3 0.308 4.265 3.960 -0.004 0.000 0.294 451 G C -1.561 173.214 174.900 -0.208 0.000 1.451 451 G CA -0.947 43.894 45.100 -0.431 0.000 0.869 451 G HN 0.585 nan 8.290 nan 0.000 0.516 452 R N 0.481 120.833 120.500 -0.246 0.000 2.445 452 R HA 0.423 4.761 4.340 -0.004 0.000 0.308 452 R C 1.341 177.585 176.300 -0.093 0.000 0.961 452 R CA -0.252 55.800 56.100 -0.079 0.000 0.862 452 R CB 1.840 32.151 30.300 0.019 0.000 1.144 452 R HN 0.629 nan 8.270 nan 0.000 0.447 453 S N 1.274 116.935 115.700 -0.064 0.000 2.474 453 S HA -0.108 4.360 4.470 -0.004 0.000 0.235 453 S C 0.712 175.280 174.600 -0.054 0.000 0.997 453 S CA 0.831 58.987 58.200 -0.072 0.000 0.949 453 S CB -0.173 62.990 63.200 -0.062 0.000 0.766 453 S HN 0.648 nan 8.310 nan 0.000 0.517 454 N N 0.669 119.352 118.700 -0.028 0.000 2.328 454 N HA 0.264 5.002 4.740 -0.004 0.000 0.247 454 N C 0.171 175.688 175.510 0.011 0.000 1.165 454 N CA 0.144 53.188 53.050 -0.011 0.000 0.873 454 N CB 0.663 39.148 38.487 -0.003 0.000 1.125 454 N HN 0.349 nan 8.380 nan 0.000 0.513 455 D N -0.742 119.665 120.400 0.011 0.000 2.900 455 D HA 0.289 4.927 4.640 -0.004 0.000 0.175 455 D C 0.359 176.697 176.300 0.064 0.000 1.476 455 D CA 0.839 54.882 54.000 0.073 0.000 1.488 455 D CB 0.587 41.468 40.800 0.134 0.000 1.426 455 D HN 0.137 nan 8.370 nan 0.000 0.295 456 G N -0.257 108.512 108.800 -0.052 0.000 2.356 456 G HA2 0.512 4.470 3.960 -0.004 0.000 0.300 456 G HA3 0.512 4.470 3.960 -0.004 0.000 0.300 456 G C -1.489 173.110 174.900 -0.502 0.000 1.331 456 G CA -0.075 44.952 45.100 -0.122 0.000 0.905 456 G HN 0.549 nan 8.290 nan 0.000 0.587 457 A N -0.808 121.765 122.820 -0.411 0.000 2.309 457 A HA 0.750 5.068 4.320 -0.004 0.000 0.298 457 A C 0.261 177.502 177.584 -0.572 0.000 1.165 457 A CA -0.356 51.326 52.037 -0.592 0.000 0.821 457 A CB 0.509 19.318 19.000 -0.319 0.000 1.102 457 A HN 0.987 nan 8.150 nan 0.000 0.500 458 Y N 1.463 121.625 120.300 -0.230 0.000 2.479 458 Y HA 0.223 4.771 4.550 -0.003 0.000 0.283 458 Y C 1.176 177.073 175.900 -0.005 0.000 1.109 458 Y CA 0.521 58.480 58.100 -0.235 0.000 1.239 458 Y CB -0.013 38.176 38.460 -0.452 0.000 1.108 458 Y HN 0.731 nan 8.280 nan 0.000 0.548 459 S N 0.152 115.955 115.700 0.171 0.000 2.587 459 S HA 0.727 5.195 4.470 -0.004 0.000 0.269 459 S C -1.444 173.276 174.600 0.201 0.000 1.154 459 S CA -0.950 57.403 58.200 0.255 0.000 0.824 459 S CB 1.972 65.436 63.200 0.440 0.000 1.118 459 S HN 0.248 nan 8.310 nan 0.000 0.462 460 L N -1.515 119.690 121.223 -0.030 0.000 2.540 460 L HA 0.978 5.315 4.340 -0.004 0.000 0.256 460 L C -1.689 174.917 176.870 -0.441 0.000 1.001 460 L CA -0.918 53.757 54.840 -0.276 0.000 0.843 460 L CB 1.337 43.111 42.059 -0.475 0.000 1.436 460 L HN 0.569 nan 8.230 nan 0.000 0.410 461 V N 2.355 122.031 119.914 -0.396 0.000 2.448 461 V HA 0.517 4.635 4.120 -0.004 0.000 0.295 461 V C -0.218 175.866 176.094 -0.017 0.000 1.025 461 V CA -0.414 61.733 62.300 -0.254 0.000 0.859 461 V CB 1.628 33.297 31.823 -0.257 0.000 0.988 461 V HN 0.691 nan 8.190 nan 0.000 0.431 462 L N 4.393 125.563 121.223 -0.088 0.000 2.255 462 L HA 0.651 4.988 4.340 -0.004 0.000 0.289 462 L C 0.697 177.539 176.870 -0.047 0.000 1.046 462 L CA 0.039 54.847 54.840 -0.052 0.000 0.816 462 L CB 1.322 43.218 42.059 -0.271 0.000 1.197 462 L HN 0.804 nan 8.230 nan 0.000 0.427 463 A N 2.383 125.203 122.820 0.000 0.000 2.592 463 A HA 0.479 4.797 4.320 -0.004 0.000 0.290 463 A C 1.144 178.734 177.584 0.010 0.000 0.998 463 A CA 0.218 52.259 52.037 0.006 0.000 0.983 463 A CB 0.286 19.303 19.000 0.029 0.000 1.240 463 A HN 0.865 nan 8.150 nan 0.000 0.535 464 G N -0.510 108.290 108.800 -0.000 0.000 2.283 464 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.280 464 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.280 464 G C 1.109 176.023 174.900 0.023 0.000 1.029 464 G CA 0.716 45.817 45.100 0.002 0.000 0.840 464 G HN 1.397 nan 8.290 nan 0.000 0.505 465 G N -1.391 107.452 108.800 0.072 0.000 2.511 465 G HA2 0.287 4.245 3.960 -0.004 0.000 0.217 465 G HA3 0.287 4.245 3.960 -0.004 0.000 0.217 465 G C 0.335 175.234 174.900 -0.000 0.000 1.133 465 G CA 0.527 45.670 45.100 0.071 0.000 0.792 465 G HN 0.481 nan 8.290 nan 0.000 0.539 466 Y N 0.348 120.598 120.300 -0.084 0.000 2.331 466 Y HA 0.254 4.802 4.550 -0.004 0.000 0.334 466 Y C 1.283 177.143 175.900 -0.067 0.000 0.960 466 Y CA -1.626 56.425 58.100 -0.082 0.000 1.130 466 Y CB 1.569 39.950 38.460 -0.132 0.000 1.164 466 Y HN 0.308 nan 8.280 nan 0.000 0.458 467 E N 0.162 120.391 120.200 0.048 0.000 2.267 467 E HA -0.215 4.133 4.350 -0.004 0.000 0.197 467 E C -0.010 176.618 176.600 0.047 0.000 0.998 467 E CA 1.687 58.105 56.400 0.030 0.000 0.830 467 E CB 0.142 29.851 29.700 0.014 0.000 0.751 467 E HN 0.629 nan 8.360 nan 0.000 0.491 468 D N 1.381 121.824 120.400 0.072 0.000 2.355 468 D HA -0.009 4.628 4.640 -0.004 0.000 0.218 468 D C -0.320 176.008 176.300 0.047 0.000 1.004 468 D CA 0.302 54.338 54.000 0.060 0.000 0.880 468 D CB -0.067 40.771 40.800 0.062 0.000 0.911 468 D HN 0.138 nan 8.370 nan 0.000 0.528 469 D N 1.003 121.416 120.400 0.022 0.000 2.450 469 D HA 0.039 4.677 4.640 -0.004 0.000 0.247 469 D C 0.221 176.535 176.300 0.024 0.000 1.162 469 D CA 0.203 54.209 54.000 0.010 0.000 0.879 469 D CB 1.377 42.151 40.800 -0.042 0.000 1.163 469 D HN -0.094 nan 8.370 nan 0.000 0.472 470 V N 0.676 120.625 119.914 0.058 0.000 2.483 470 V HA 0.445 4.562 4.120 -0.004 0.000 0.297 470 V C -1.005 175.026 176.094 -0.105 0.000 1.027 470 V CA -0.880 61.395 62.300 -0.042 0.000 0.855 470 V CB 2.065 33.882 31.823 -0.010 0.000 0.995 470 V HN 0.242 nan 8.190 nan 0.000 0.424 471 D N 3.750 123.997 120.400 -0.255 0.000 2.303 471 D HA 0.450 5.088 4.640 -0.004 0.000 0.236 471 D C 0.250 176.257 176.300 -0.488 0.000 1.068 471 D CA -0.188 53.658 54.000 -0.256 0.000 0.830 471 D CB 1.051 41.711 40.800 -0.233 0.000 1.109 471 D HN 0.736 nan 8.370 nan 0.000 0.496 472 H N 2.907 121.757 119.070 -0.366 0.000 2.581 472 H HA 0.300 4.854 4.556 -0.004 0.000 0.275 472 H C 1.363 176.064 175.328 -1.045 0.000 1.126 472 H CA 0.318 55.974 56.048 -0.653 0.000 1.097 472 H CB 0.992 30.071 29.762 -1.139 0.000 1.626 472 H HN 0.693 nan 8.280 nan 0.000 0.565 473 G N 2.082 110.195 108.800 -1.146 0.000 4.269 473 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.290 473 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.290 473 G C 1.272 175.937 174.900 -0.391 0.000 1.570 473 G CA 0.259 44.337 45.100 -1.703 0.000 1.072 473 G HN 0.368 nan 8.290 nan 0.000 0.681 474 N N 1.499 120.134 118.700 -0.107 0.000 2.459 474 N HA 0.168 4.906 4.740 -0.004 0.000 0.181 474 N C 0.707 176.438 175.510 0.369 0.000 1.046 474 N CA 1.686 54.888 53.050 0.254 0.000 0.904 474 N CB -0.231 38.422 38.487 0.276 0.000 0.964 474 N HN 0.701 nan 8.380 nan 0.000 0.444 475 F N -0.825 119.247 119.950 0.204 0.000 2.643 475 F HA 0.688 5.213 4.527 -0.004 0.000 0.314 475 F C -1.203 174.796 175.800 0.331 0.000 1.096 475 F CA -1.720 56.402 58.000 0.203 0.000 0.953 475 F CB 1.012 40.031 39.000 0.032 0.000 1.345 475 F HN -0.149 nan 8.300 nan 0.000 0.468 476 F N -1.803 118.316 119.950 0.283 0.000 2.703 476 F HA 0.694 5.219 4.527 -0.004 0.000 0.308 476 F C -1.537 174.425 175.800 0.270 0.000 1.126 476 F CA -1.192 56.893 58.000 0.141 0.000 0.959 476 F CB 1.485 40.469 39.000 -0.028 0.000 1.297 476 F HN 0.543 nan 8.300 nan 0.000 0.441 477 T N 2.472 117.283 114.554 0.430 0.000 2.753 477 T HA 0.291 4.639 4.350 -0.004 0.000 0.297 477 T C -1.318 173.624 174.700 0.404 0.000 0.981 477 T CA -0.194 62.121 62.100 0.359 0.000 0.956 477 T CB 0.063 69.145 68.868 0.358 0.000 0.936 477 T HN 0.573 nan 8.240 nan 0.000 0.463 478 Y N 2.689 123.156 120.300 0.279 0.000 2.335 478 Y HA 0.452 4.999 4.550 -0.004 0.000 0.323 478 Y C 0.619 176.627 175.900 0.181 0.000 1.224 478 Y CA -0.460 57.796 58.100 0.261 0.000 1.241 478 Y CB 1.032 39.653 38.460 0.268 0.000 1.235 478 Y HN 0.512 nan 8.280 nan 0.000 0.492 479 T N 3.738 118.070 114.554 -0.370 0.000 2.867 479 T HA 0.484 4.832 4.350 -0.004 0.000 0.282 479 T C 0.250 174.780 174.700 -0.284 0.000 1.000 479 T CA -0.363 61.603 62.100 -0.223 0.000 1.042 479 T CB 1.134 69.876 68.868 -0.210 0.000 0.973 479 T HN 0.961 nan 8.240 nan 0.000 0.465 480 G N 1.777 110.625 108.800 0.081 0.000 2.664 480 G HA2 0.383 4.341 3.960 -0.004 0.000 0.242 480 G HA3 0.383 4.341 3.960 -0.004 0.000 0.242 480 G C 0.361 175.115 174.900 -0.244 0.000 1.225 480 G CA -0.575 44.571 45.100 0.076 0.000 0.849 480 G HN 0.853 nan 8.290 nan 0.000 0.581 481 S N -0.342 115.263 115.700 -0.159 0.000 2.652 481 S HA 0.800 5.268 4.470 -0.004 0.000 0.270 481 S C 0.819 175.493 174.600 0.122 0.000 1.243 481 S CA 0.404 58.548 58.200 -0.093 0.000 0.999 481 S CB 1.172 64.366 63.200 -0.010 0.000 0.973 481 S HN 2.545 nan 8.310 nan 0.000 0.544 482 G N 0.363 109.308 108.800 0.241 0.000 2.568 482 G HA2 0.341 4.299 3.960 -0.004 0.000 0.222 482 G HA3 0.341 4.299 3.960 -0.004 0.000 0.222 482 G C 0.689 175.679 174.900 0.150 0.000 1.321 482 G CA 0.283 45.477 45.100 0.157 0.000 0.893 482 G HN 2.488 nan 8.290 nan 0.000 0.569 483 G N -1.228 107.614 108.800 0.070 0.000 2.198 483 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.260 483 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.260 483 G C 0.290 175.137 174.900 -0.087 0.000 1.025 483 G CA 1.831 46.928 45.100 -0.006 0.000 0.769 483 G HN 1.117 nan 8.290 nan 0.000 0.507 484 R N -0.568 119.899 120.500 -0.054 0.000 2.686 484 R HA 0.450 4.788 4.340 -0.004 0.000 0.283 484 R C -1.477 174.783 176.300 -0.066 0.000 0.978 484 R CA -0.986 55.069 56.100 -0.075 0.000 0.897 484 R CB 1.364 31.635 30.300 -0.048 0.000 1.192 484 R HN 0.114 nan 8.270 nan 0.000 0.457 485 D N 3.215 123.570 120.400 -0.076 0.000 2.380 485 D HA 0.121 4.759 4.640 -0.004 0.000 0.230 485 D C 0.255 176.532 176.300 -0.038 0.000 1.154 485 D CA -0.132 53.836 54.000 -0.053 0.000 0.859 485 D CB 0.805 41.571 40.800 -0.057 0.000 1.045 485 D HN 0.448 nan 8.370 nan 0.000 0.495 486 L N 2.255 123.463 121.223 -0.025 0.000 2.685 486 L HA 0.171 4.509 4.340 -0.004 0.000 0.233 486 L C 0.718 177.580 176.870 -0.014 0.000 1.173 486 L CA -0.340 54.489 54.840 -0.017 0.000 0.961 486 L CB -0.217 41.838 42.059 -0.007 0.000 1.217 486 L HN 0.186 nan 8.230 nan 0.000 0.478 487 S N 0.851 116.542 115.700 -0.015 0.000 2.571 487 S HA 0.170 4.638 4.470 -0.004 0.000 0.298 487 S C 1.306 175.900 174.600 -0.010 0.000 1.280 487 S CA 0.849 59.042 58.200 -0.012 0.000 1.052 487 S CB 0.512 63.704 63.200 -0.013 0.000 0.799 487 S HN 0.691 nan 8.310 nan 0.000 0.501 488 G N 2.244 111.039 108.800 -0.008 0.000 2.132 488 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.228 488 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.228 488 G C 0.135 175.031 174.900 -0.006 0.000 1.000 488 G CA 0.017 45.113 45.100 -0.007 0.000 0.693 488 G HN 0.993 nan 8.290 nan 0.000 0.515 489 N N -0.987 117.710 118.700 -0.006 0.000 2.714 489 N HA -0.164 4.574 4.740 -0.004 0.000 0.253 489 N C 0.460 175.968 175.510 -0.003 0.000 1.024 489 N CA 1.898 54.945 53.050 -0.004 0.000 0.726 489 N CB -0.811 37.674 38.487 -0.004 0.000 0.908 489 N HN 0.934 nan 8.380 nan 0.000 0.542 490 K N -0.041 120.356 120.400 -0.005 0.000 2.098 490 K HA 0.373 4.691 4.320 -0.004 0.000 0.244 490 K C 1.211 177.811 176.600 0.000 0.000 1.014 490 K CA -0.669 55.615 56.287 -0.005 0.000 0.917 490 K CB 0.906 33.398 32.500 -0.012 0.000 1.072 490 K HN 0.079 nan 8.250 nan 0.000 0.477 491 R N -0.130 120.372 120.500 0.003 0.000 2.287 491 R HA 0.074 4.411 4.340 -0.004 0.000 0.197 491 R C 0.526 176.831 176.300 0.009 0.000 0.900 491 R CA 0.578 56.686 56.100 0.014 0.000 1.052 491 R CB 0.580 30.894 30.300 0.023 0.000 1.117 491 R HN 0.868 nan 8.270 nan 0.000 0.568 492 T N -1.803 112.743 114.554 -0.014 0.000 2.896 492 T HA 0.874 5.221 4.350 -0.004 0.000 0.297 492 T C -0.639 174.020 174.700 -0.069 0.000 1.108 492 T CA -0.582 61.487 62.100 -0.052 0.000 1.004 492 T CB 2.749 71.579 68.868 -0.063 0.000 1.159 492 T HN 0.160 nan 8.240 nan 0.000 0.499 493 A N 0.855 123.608 122.820 -0.112 0.000 2.536 493 A HA 0.735 5.053 4.320 -0.004 0.000 0.293 493 A C -1.182 176.320 177.584 -0.137 0.000 1.119 493 A CA -0.948 51.031 52.037 -0.097 0.000 0.654 493 A CB 0.774 19.730 19.000 -0.073 0.000 1.291 493 A HN 0.781 nan 8.150 nan 0.000 0.439 494 E N 1.127 121.268 120.200 -0.099 0.000 2.345 494 E HA 0.282 4.630 4.350 -0.004 0.000 0.259 494 E C -0.505 176.039 176.600 -0.092 0.000 1.117 494 E CA -0.518 55.828 56.400 -0.090 0.000 0.913 494 E CB 0.352 30.031 29.700 -0.035 0.000 1.057 494 E HN 0.481 nan 8.360 nan 0.000 0.432 495 Q N 0.744 120.510 119.800 -0.057 0.000 2.263 495 Q HA 0.024 4.362 4.340 -0.004 0.000 0.289 495 Q C 0.566 176.450 176.000 -0.193 0.000 1.061 495 Q CA 0.351 56.115 55.803 -0.065 0.000 0.927 495 Q CB 0.314 29.116 28.738 0.106 0.000 1.154 495 Q HN 0.568 nan 8.270 nan 0.000 0.378 496 S N -0.461 114.938 115.700 -0.501 0.000 2.787 496 S HA 0.295 4.763 4.470 -0.004 0.000 0.255 496 S C 0.464 174.315 174.600 -1.248 0.000 1.051 496 S CA -0.109 57.653 58.200 -0.730 0.000 1.124 496 S CB -0.236 62.798 63.200 -0.276 0.000 1.104 496 S HN 0.741 nan 8.310 nan 0.000 0.623 497 C N -0.497 118.073 119.300 -1.216 0.000 3.295 497 C HA 0.691 5.149 4.460 -0.004 0.000 0.341 497 C C -1.550 173.253 174.990 -0.312 0.000 1.418 497 C CA -1.118 57.439 59.018 -0.768 0.000 1.240 497 C CB 0.311 27.874 27.740 -0.294 0.000 1.562 497 C HN 0.171 nan 8.230 nan 0.000 0.457 498 D N 1.579 121.980 120.400 0.002 0.000 2.443 498 D HA 0.295 4.933 4.640 -0.004 0.000 0.239 498 D C 0.194 176.552 176.300 0.097 0.000 1.136 498 D CA 0.609 54.675 54.000 0.110 0.000 0.879 498 D CB 0.625 41.505 40.800 0.134 0.000 1.195 498 D HN 0.573 nan 8.370 nan 0.000 0.443 499 Q N 1.203 121.094 119.800 0.152 0.000 2.396 499 Q HA 0.373 4.711 4.340 -0.004 0.000 0.221 499 Q C -0.088 176.110 176.000 0.330 0.000 1.025 499 Q CA -0.232 55.706 55.803 0.225 0.000 0.946 499 Q CB 1.163 30.076 28.738 0.291 0.000 1.224 499 Q HN 0.226 nan 8.270 nan 0.000 0.539 500 K N 0.656 121.226 120.400 0.284 0.000 2.385 500 K HA 0.346 4.663 4.320 -0.004 0.000 0.248 500 K C -1.069 175.488 176.600 -0.071 0.000 0.955 500 K CA -0.934 55.485 56.287 0.221 0.000 0.816 500 K CB 1.345 33.907 32.500 0.104 0.000 1.250 500 K HN 0.270 nan 8.250 nan 0.000 0.434 501 L N 2.720 123.743 121.223 -0.333 0.000 2.437 501 L HA 0.110 4.448 4.340 -0.004 0.000 0.243 501 L C -0.502 176.187 176.870 -0.302 0.000 1.346 501 L CA 0.544 54.988 54.840 -0.660 0.000 1.233 501 L CB -0.830 40.586 42.059 -1.072 0.000 1.436 501 L HN 0.734 nan 8.230 nan 0.000 0.416 502 T N -2.064 112.380 114.554 -0.183 0.000 2.888 502 T HA 0.617 4.965 4.350 -0.004 0.000 0.288 502 T C 0.481 175.124 174.700 -0.094 0.000 1.063 502 T CA -0.723 61.312 62.100 -0.108 0.000 1.010 502 T CB 1.647 70.484 68.868 -0.052 0.000 1.214 502 T HN 0.288 nan 8.240 nan 0.000 0.533 503 N N 0.563 119.220 118.700 -0.070 0.000 1.222 503 N HA -0.271 4.467 4.740 -0.004 0.000 0.134 503 N C 1.542 177.004 175.510 -0.080 0.000 0.787 503 N CA 2.629 55.646 53.050 -0.056 0.000 0.929 503 N CB -1.802 36.667 38.487 -0.031 0.000 1.170 503 N HN 1.068 nan 8.380 nan 0.000 0.541 504 T N -1.781 112.733 114.554 -0.068 0.000 2.867 504 T HA -0.026 4.322 4.350 -0.004 0.000 0.268 504 T C 1.368 175.985 174.700 -0.138 0.000 1.057 504 T CA 1.682 63.724 62.100 -0.096 0.000 1.136 504 T CB -0.304 68.531 68.868 -0.055 0.000 0.874 504 T HN 0.359 nan 8.240 nan 0.000 0.466 505 N N 1.509 120.145 118.700 -0.107 0.000 2.104 505 N HA -0.071 4.667 4.740 -0.004 0.000 0.190 505 N C 1.925 177.327 175.510 -0.179 0.000 1.024 505 N CA 1.234 54.226 53.050 -0.097 0.000 0.853 505 N CB -0.447 37.999 38.487 -0.068 0.000 1.008 505 N HN 0.524 nan 8.380 nan 0.000 0.424 506 R N 0.636 121.010 120.500 -0.210 0.000 2.090 506 R HA 0.066 4.403 4.340 -0.004 0.000 0.228 506 R C 1.987 178.163 176.300 -0.207 0.000 1.110 506 R CA 1.050 57.008 56.100 -0.237 0.000 0.973 506 R CB -0.167 30.022 30.300 -0.185 0.000 0.869 506 R HN 0.171 nan 8.270 nan 0.000 0.440 507 A N 1.466 124.174 122.820 -0.186 0.000 1.873 507 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 507 A C 2.032 179.485 177.584 -0.218 0.000 1.193 507 A CA 1.513 53.430 52.037 -0.200 0.000 0.629 507 A CB -0.810 18.049 19.000 -0.235 0.000 0.826 507 A HN 0.371 nan 8.150 nan 0.000 0.447 508 L N -0.404 120.660 121.223 -0.264 0.000 2.079 508 L HA -0.095 4.243 4.340 -0.004 0.000 0.210 508 L C 2.697 179.445 176.870 -0.204 0.000 1.081 508 L CA 2.115 56.775 54.840 -0.300 0.000 0.752 508 L CB -0.725 40.973 42.059 -0.601 0.000 0.896 508 L HN 0.382 nan 8.230 nan 0.000 0.433 509 A N -1.018 121.648 122.820 -0.257 0.000 1.969 509 A HA -0.116 4.202 4.320 -0.004 0.000 0.218 509 A C 2.205 179.649 177.584 -0.233 0.000 1.169 509 A CA 1.493 53.193 52.037 -0.562 0.000 0.635 509 A CB -0.726 17.654 19.000 -1.034 0.000 0.810 509 A HN 0.478 nan 8.150 nan 0.000 0.445 510 L N -0.431 120.709 121.223 -0.138 0.000 2.275 510 L HA -0.163 4.175 4.340 -0.004 0.000 0.215 510 L C 1.931 178.814 176.870 0.022 0.000 1.119 510 L CA 0.900 55.716 54.840 -0.039 0.000 0.790 510 L CB -0.582 41.448 42.059 -0.049 0.000 0.919 510 L HN 0.341 nan 8.230 nan 0.000 0.443 511 N N -0.623 118.089 118.700 0.019 0.000 2.309 511 N HA -0.112 4.626 4.740 -0.004 0.000 0.182 511 N C 0.774 176.380 175.510 0.160 0.000 1.018 511 N CA 0.462 53.554 53.050 0.070 0.000 0.876 511 N CB -0.355 38.166 38.487 0.057 0.000 0.972 511 N HN 0.251 nan 8.380 nan 0.000 0.434 512 C N 0.812 120.237 119.300 0.208 0.000 2.653 512 C HA 0.084 4.542 4.460 -0.004 0.000 0.421 512 C C 0.638 175.813 174.990 0.308 0.000 1.334 512 C CA -0.743 58.464 59.018 0.314 0.000 1.885 512 C CB -1.459 26.557 27.740 0.460 0.000 2.645 512 C HN 0.346 nan 8.230 nan 0.000 0.601 513 F N 5.558 125.595 119.950 0.146 0.000 2.666 513 F HA 0.497 5.021 4.527 -0.004 0.000 0.362 513 F C 0.585 176.444 175.800 0.098 0.000 1.190 513 F CA 0.290 58.347 58.000 0.095 0.000 1.328 513 F CB -0.686 38.358 39.000 0.073 0.000 1.682 513 F HN 0.805 nan 8.300 nan 0.000 0.623 514 A N 2.511 125.336 122.820 0.009 0.000 2.604 514 A HA 0.665 4.982 4.320 -0.004 0.000 0.295 514 A C -2.809 174.774 177.584 -0.003 0.000 1.067 514 A CA -1.469 50.556 52.037 -0.019 0.000 0.683 514 A CB 0.546 19.585 19.000 0.066 0.000 1.281 514 A HN 0.141 nan 8.150 nan 0.000 0.407 515 P HA 0.261 nan 4.420 nan 0.000 0.265 515 P C -0.167 177.178 177.300 0.075 0.000 1.193 515 P CA 0.051 63.153 63.100 0.002 0.000 0.765 515 P CB 0.225 31.918 31.700 -0.011 0.000 0.823 516 I N 3.258 123.878 120.570 0.084 0.000 2.662 516 I HA 0.016 4.184 4.170 -0.004 0.000 0.285 516 I C 0.133 176.328 176.117 0.129 0.000 1.161 516 I CA 0.600 61.984 61.300 0.140 0.000 1.415 516 I CB -0.259 37.770 38.000 0.048 0.000 1.385 516 I HN 0.250 nan 8.210 nan 0.000 0.552 517 N N 6.287 125.110 118.700 0.205 0.000 2.448 517 N HA 0.177 4.915 4.740 -0.004 0.000 0.279 517 N C -0.528 175.119 175.510 0.228 0.000 1.025 517 N CA -0.609 52.538 53.050 0.162 0.000 0.898 517 N CB 1.353 39.910 38.487 0.118 0.000 1.303 517 N HN 0.657 nan 8.380 nan 0.000 0.495 518 D N 2.011 122.506 120.400 0.158 0.000 2.342 518 D HA 0.042 4.680 4.640 -0.004 0.000 0.221 518 D C 0.472 177.000 176.300 0.381 0.000 1.101 518 D CA 0.522 54.607 54.000 0.142 0.000 0.837 518 D CB 0.553 41.356 40.800 0.005 0.000 0.938 518 D HN 0.369 nan 8.370 nan 0.000 0.508 519 Q N 0.442 120.444 119.800 0.336 0.000 2.499 519 Q HA 0.049 4.387 4.340 -0.004 0.000 0.213 519 Q C 1.501 177.654 176.000 0.255 0.000 0.929 519 Q CA 0.982 56.950 55.803 0.275 0.000 0.904 519 Q CB 0.075 28.904 28.738 0.151 0.000 1.052 519 Q HN 0.681 nan 8.270 nan 0.000 0.589 520 E N 0.066 120.399 120.200 0.221 0.000 2.583 520 E HA 0.335 4.683 4.350 -0.004 0.000 0.213 520 E C 0.538 177.242 176.600 0.173 0.000 0.989 520 E CA 0.407 56.889 56.400 0.137 0.000 0.991 520 E CB 0.704 30.441 29.700 0.061 0.000 1.040 520 E HN 0.195 nan 8.360 nan 0.000 0.481 521 G N 1.225 110.226 108.800 0.333 0.000 2.645 521 G HA2 0.018 3.976 3.960 -0.004 0.000 0.239 521 G HA3 0.018 3.976 3.960 -0.004 0.000 0.239 521 G C -0.218 174.516 174.900 -0.276 0.000 1.331 521 G CA -0.112 45.048 45.100 0.101 0.000 0.890 521 G HN 0.953 nan 8.290 nan 0.000 0.572 522 A N -0.933 121.425 122.820 -0.770 0.000 2.610 522 A HA 0.867 5.185 4.320 -0.004 0.000 0.291 522 A C -0.633 176.769 177.584 -0.303 0.000 1.086 522 A CA 0.820 52.608 52.037 -0.415 0.000 0.677 522 A CB 1.786 20.642 19.000 -0.239 0.000 1.278 522 A HN 1.712 nan 8.150 nan 0.000 0.414 523 E N 0.409 120.555 120.200 -0.089 0.000 2.256 523 E HA 0.638 4.986 4.350 -0.004 0.000 0.268 523 E C -0.656 175.997 176.600 0.089 0.000 0.877 523 E CA -0.666 55.740 56.400 0.010 0.000 0.757 523 E CB 1.881 31.575 29.700 -0.010 0.000 1.183 523 E HN 1.213 nan 8.360 nan 0.000 0.418 524 A N 3.504 126.433 122.820 0.181 0.000 2.279 524 A HA 0.212 4.529 4.320 -0.004 0.000 0.306 524 A C 0.917 178.667 177.584 0.277 0.000 1.300 524 A CA -0.520 51.673 52.037 0.259 0.000 0.925 524 A CB 0.796 20.023 19.000 0.379 0.000 1.152 524 A HN 0.595 nan 8.150 nan 0.000 0.544 525 K N 1.272 121.795 120.400 0.205 0.000 2.103 525 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 525 K C 0.576 177.288 176.600 0.186 0.000 1.048 525 K CA 1.840 58.237 56.287 0.182 0.000 0.930 525 K CB -0.196 32.372 32.500 0.113 0.000 0.716 525 K HN 0.861 nan 8.250 nan 0.000 0.444 526 D N 0.210 120.718 120.400 0.180 0.000 2.970 526 D HA 0.073 4.711 4.640 -0.004 0.000 0.282 526 D C 1.139 177.430 176.300 -0.016 0.000 1.291 526 D CA -0.687 53.322 54.000 0.015 0.000 0.967 526 D CB -0.533 40.285 40.800 0.031 0.000 1.017 526 D HN 0.456 nan 8.370 nan 0.000 0.512 527 W N 1.086 122.418 121.300 0.053 0.000 2.350 527 W HA -0.156 4.501 4.660 -0.004 0.000 0.289 527 W C 0.874 177.382 176.519 -0.018 0.000 1.215 527 W CA 0.154 57.534 57.345 0.058 0.000 1.236 527 W CB -0.691 28.805 29.460 0.061 0.000 1.130 527 W HN 0.151 nan 8.180 nan 0.000 0.541 528 R N 0.760 120.835 120.500 -0.709 0.000 2.237 528 R HA -0.049 4.288 4.340 -0.004 0.000 0.219 528 R C 2.232 178.299 176.300 -0.388 0.000 1.080 528 R CA 1.362 57.076 56.100 -0.643 0.000 0.995 528 R CB -0.271 29.501 30.300 -0.880 0.000 0.875 528 R HN 0.065 nan 8.270 nan 0.000 0.462 529 S N 0.105 115.512 115.700 -0.489 0.000 2.527 529 S HA 0.058 4.526 4.470 -0.004 0.000 0.222 529 S C 1.060 175.269 174.600 -0.651 0.000 0.985 529 S CA 0.221 57.967 58.200 -0.758 0.000 0.921 529 S CB 0.346 62.711 63.200 -1.391 0.000 0.772 529 S HN 0.478 nan 8.310 nan 0.000 0.529 530 G N 1.449 110.129 108.800 -0.200 0.000 2.716 530 G HA2 0.190 4.148 3.960 -0.004 0.000 0.251 530 G HA3 0.190 4.148 3.960 -0.004 0.000 0.251 530 G C -0.313 174.597 174.900 0.016 0.000 1.224 530 G CA -0.479 44.681 45.100 0.100 0.000 0.891 530 G HN 0.289 nan 8.290 nan 0.000 0.561 531 K N 1.330 121.747 120.400 0.029 0.000 2.270 531 K HA 0.214 4.532 4.320 -0.004 0.000 0.276 531 K C -2.121 174.505 176.600 0.044 0.000 1.023 531 K CA -1.146 55.092 56.287 -0.083 0.000 0.955 531 K CB 1.055 33.418 32.500 -0.229 0.000 0.975 531 K HN 0.282 nan 8.250 nan 0.000 0.471 532 P HA 0.069 nan 4.420 nan 0.000 0.279 532 P C -0.825 176.623 177.300 0.246 0.000 1.239 532 P CA -0.333 62.869 63.100 0.170 0.000 0.789 532 P CB 0.873 32.669 31.700 0.158 0.000 0.933 533 V N 4.756 124.810 119.914 0.234 0.000 2.378 533 V HA 0.308 4.426 4.120 -0.004 0.000 0.288 533 V C 0.912 177.174 176.094 0.281 0.000 1.016 533 V CA -0.805 61.622 62.300 0.212 0.000 0.840 533 V CB 0.966 32.864 31.823 0.124 0.000 0.994 533 V HN 0.455 nan 8.190 nan 0.000 0.431 534 R N 3.010 123.686 120.500 0.294 0.000 2.484 534 R HA 0.321 4.659 4.340 -0.004 0.000 0.293 534 R C -0.734 175.754 176.300 0.313 0.000 1.023 534 R CA -0.085 56.254 56.100 0.398 0.000 1.037 534 R CB 0.736 31.235 30.300 0.333 0.000 0.951 534 R HN 0.507 nan 8.270 nan 0.000 0.418 535 V N 5.005 125.125 119.914 0.344 0.000 2.384 535 V HA 0.219 4.337 4.120 -0.004 0.000 0.287 535 V C -0.022 176.153 176.094 0.136 0.000 1.020 535 V CA -0.693 61.660 62.300 0.090 0.000 0.850 535 V CB 1.896 33.615 31.823 -0.172 0.000 0.987 535 V HN 0.437 nan 8.190 nan 0.000 0.436 536 V N 6.471 126.407 119.914 0.036 0.000 2.427 536 V HA 0.505 4.623 4.120 -0.004 0.000 0.286 536 V C 0.239 176.312 176.094 -0.036 0.000 1.034 536 V CA -0.702 61.648 62.300 0.083 0.000 0.893 536 V CB 1.732 33.589 31.823 0.056 0.000 0.982 536 V HN 0.775 nan 8.190 nan 0.000 0.452 537 R N 3.625 124.135 120.500 0.017 0.000 2.407 537 R HA 0.421 4.758 4.340 -0.004 0.000 0.303 537 R C -0.323 175.987 176.300 0.017 0.000 0.981 537 R CA -0.510 55.572 56.100 -0.029 0.000 0.905 537 R CB 1.351 31.638 30.300 -0.021 0.000 1.099 537 R HN 0.759 nan 8.270 nan 0.000 0.459 538 N N 1.790 120.484 118.700 -0.009 0.000 2.335 538 N HA 0.050 4.788 4.740 -0.004 0.000 0.304 538 N C 0.761 176.267 175.510 -0.006 0.000 1.135 538 N CA -0.286 52.767 53.050 0.005 0.000 0.817 538 N CB 2.261 40.752 38.487 0.006 0.000 1.294 538 N HN 0.321 nan 8.380 nan 0.000 0.497 539 V N 3.904 123.815 119.914 -0.006 0.000 2.469 539 V HA -0.193 3.925 4.120 -0.004 0.000 0.251 539 V C 2.003 178.090 176.094 -0.013 0.000 1.064 539 V CA 1.909 64.202 62.300 -0.011 0.000 1.066 539 V CB -0.413 31.401 31.823 -0.015 0.000 0.667 539 V HN 0.692 nan 8.190 nan 0.000 0.461 540 K N 0.176 120.573 120.400 -0.006 0.000 2.280 540 K HA -0.050 4.267 4.320 -0.004 0.000 0.202 540 K C 1.990 178.581 176.600 -0.015 0.000 1.047 540 K CA 1.080 57.364 56.287 -0.005 0.000 0.942 540 K CB -0.621 31.883 32.500 0.006 0.000 0.739 540 K HN 0.625 nan 8.250 nan 0.000 0.457 541 G N 0.762 109.548 108.800 -0.024 0.000 2.586 541 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.215 541 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.215 541 G C 1.287 176.159 174.900 -0.045 0.000 1.128 541 G CA 0.660 45.736 45.100 -0.040 0.000 0.774 541 G HN 0.405 nan 8.290 nan 0.000 0.543 542 G N 0.215 108.993 108.800 -0.038 0.000 2.484 542 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.218 542 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.218 542 G C 1.681 176.556 174.900 -0.043 0.000 1.130 542 G CA 1.142 46.215 45.100 -0.044 0.000 0.784 542 G HN 0.457 nan 8.290 nan 0.000 0.543 543 K N 0.769 121.149 120.400 -0.032 0.000 2.074 543 K HA -0.056 4.262 4.320 -0.004 0.000 0.209 543 K C 1.524 178.104 176.600 -0.033 0.000 1.048 543 K CA 1.564 57.835 56.287 -0.028 0.000 0.926 543 K CB -0.530 31.957 32.500 -0.020 0.000 0.713 543 K HN 0.568 nan 8.250 nan 0.000 0.444 544 N N -0.123 118.553 118.700 -0.040 0.000 2.416 544 N HA 0.151 4.889 4.740 -0.004 0.000 0.267 544 N C -1.199 174.272 175.510 -0.065 0.000 1.294 544 N CA 0.067 53.090 53.050 -0.045 0.000 0.891 544 N CB 1.157 39.622 38.487 -0.036 0.000 1.238 544 N HN 0.226 nan 8.380 nan 0.000 0.508 545 S N 0.217 115.874 115.700 -0.072 0.000 2.548 545 S HA 0.180 4.648 4.470 -0.004 0.000 0.278 545 S C 0.159 174.683 174.600 -0.127 0.000 1.150 545 S CA -0.646 57.505 58.200 -0.083 0.000 0.907 545 S CB 0.997 64.153 63.200 -0.072 0.000 1.108 545 S HN 0.021 nan 8.310 nan 0.000 0.459 546 K N 2.763 123.030 120.400 -0.222 0.000 2.365 546 K HA 0.041 4.358 4.320 -0.004 0.000 0.197 546 K C 0.494 176.730 176.600 -0.607 0.000 1.042 546 K CA 1.065 57.083 56.287 -0.447 0.000 0.987 546 K CB -0.259 31.851 32.500 -0.651 0.000 0.779 546 K HN 0.741 nan 8.250 nan 0.000 0.484 547 Y N 1.228 121.385 120.300 -0.238 0.000 2.462 547 Y HA 0.275 4.823 4.550 -0.004 0.000 0.261 547 Y C 1.133 176.946 175.900 -0.146 0.000 1.146 547 Y CA -0.463 57.459 58.100 -0.296 0.000 1.283 547 Y CB 0.070 38.181 38.460 -0.581 0.000 1.090 547 Y HN -0.079 nan 8.280 nan 0.000 0.526 548 A N 2.559 125.361 122.820 -0.030 0.000 2.462 548 A HA 0.298 4.616 4.320 -0.004 0.000 0.243 548 A C -1.998 175.590 177.584 0.006 0.000 1.076 548 A CA -1.224 50.805 52.037 -0.013 0.000 0.773 548 A CB -0.351 18.628 19.000 -0.035 0.000 1.010 548 A HN 0.028 nan 8.150 nan 0.000 0.493 549 P HA 0.239 nan 4.420 nan 0.000 0.273 549 P C 0.564 177.863 177.300 -0.001 0.000 1.250 549 P CA 0.292 63.406 63.100 0.022 0.000 0.793 549 P CB 0.896 32.609 31.700 0.023 0.000 1.011 550 A N -0.046 122.771 122.820 -0.004 0.000 2.119 550 A HA -0.033 4.284 4.320 -0.004 0.000 0.216 550 A C 0.908 178.485 177.584 -0.011 0.000 1.152 550 A CA 1.087 53.119 52.037 -0.008 0.000 0.708 550 A CB -0.502 18.495 19.000 -0.005 0.000 0.805 550 A HN 0.716 nan 8.150 nan 0.000 0.460 551 E N -2.533 117.656 120.200 -0.019 0.000 2.352 551 E HA 0.454 4.802 4.350 -0.004 0.000 0.280 551 E C 0.293 176.858 176.600 -0.059 0.000 0.930 551 E CA -0.209 56.171 56.400 -0.034 0.000 0.765 551 E CB 1.050 30.735 29.700 -0.025 0.000 1.219 551 E HN 0.886 nan 8.360 nan 0.000 0.434 552 G N 3.219 111.969 108.800 -0.083 0.000 2.552 552 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.265 552 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.265 552 G C -0.671 174.219 174.900 -0.017 0.000 1.234 552 G CA 0.068 45.107 45.100 -0.101 0.000 0.944 552 G HN 0.646 nan 8.290 nan 0.000 0.568 553 N N 0.446 119.174 118.700 0.048 0.000 2.238 553 N HA 0.585 5.323 4.740 -0.004 0.000 0.302 553 N C -0.461 175.185 175.510 0.226 0.000 1.072 553 N CA -0.602 52.539 53.050 0.152 0.000 0.792 553 N CB 2.349 40.972 38.487 0.227 0.000 1.425 553 N HN 0.727 nan 8.380 nan 0.000 0.478 554 R N 1.663 122.290 120.500 0.211 0.000 2.575 554 R HA 0.196 4.534 4.340 -0.004 0.000 0.293 554 R C -1.391 175.094 176.300 0.308 0.000 0.983 554 R CA -0.655 55.554 56.100 0.181 0.000 0.887 554 R CB 1.319 31.674 30.300 0.092 0.000 1.184 554 R HN 0.519 nan 8.270 nan 0.000 0.445 555 Y N 3.968 124.406 120.300 0.231 0.000 2.480 555 Y HA 0.118 4.666 4.550 -0.003 0.000 0.341 555 Y C -0.214 175.797 175.900 0.185 0.000 1.031 555 Y CA 0.062 58.321 58.100 0.265 0.000 1.295 555 Y CB 0.948 39.617 38.460 0.347 0.000 1.162 555 Y HN 0.669 nan 8.280 nan 0.000 0.523 556 D N 4.025 124.306 120.400 -0.198 0.000 2.369 556 D HA 0.296 4.933 4.640 -0.004 0.000 0.211 556 D C 0.936 177.102 176.300 -0.224 0.000 1.077 556 D CA 1.138 55.074 54.000 -0.106 0.000 0.842 556 D CB 0.346 41.289 40.800 0.239 0.000 0.947 556 D HN 0.919 nan 8.370 nan 0.000 0.509 557 G N 0.459 108.781 108.800 -0.797 0.000 2.526 557 G HA2 -0.170 3.787 3.960 -0.004 0.000 0.250 557 G HA3 -0.170 3.787 3.960 -0.004 0.000 0.250 557 G C -0.859 174.168 174.900 0.211 0.000 1.289 557 G CA -0.885 43.997 45.100 -0.363 0.000 0.947 557 G HN 0.018 nan 8.290 nan 0.000 0.517 558 I N 0.862 121.570 120.570 0.230 0.000 2.396 558 I HA 0.563 4.731 4.170 -0.004 0.000 0.292 558 I C 0.111 176.395 176.117 0.278 0.000 0.999 558 I CA -0.302 61.186 61.300 0.313 0.000 1.310 558 I CB 0.559 38.688 38.000 0.215 0.000 1.404 558 I HN 0.529 nan 8.210 nan 0.000 0.496 559 Y N 4.258 124.667 120.300 0.180 0.000 2.602 559 Y HA 0.525 5.073 4.550 -0.004 0.000 0.342 559 Y C -0.057 175.930 175.900 0.145 0.000 1.029 559 Y CA -1.004 57.194 58.100 0.163 0.000 1.080 559 Y CB 2.374 40.921 38.460 0.144 0.000 1.284 559 Y HN 0.378 nan 8.280 nan 0.000 0.485 560 K N 0.306 120.891 120.400 0.308 0.000 2.435 560 K HA 0.602 4.919 4.320 -0.004 0.000 0.251 560 K C -1.724 174.999 176.600 0.205 0.000 0.954 560 K CA -0.712 55.742 56.287 0.279 0.000 0.820 560 K CB 2.250 35.002 32.500 0.420 0.000 1.292 560 K HN 0.324 nan 8.250 nan 0.000 0.436 561 V N 3.886 123.922 119.914 0.203 0.000 2.408 561 V HA 0.066 4.184 4.120 -0.004 0.000 0.267 561 V C 0.885 177.124 176.094 0.242 0.000 1.047 561 V CA -0.276 62.143 62.300 0.198 0.000 0.937 561 V CB 1.059 33.030 31.823 0.247 0.000 0.999 561 V HN 0.656 nan 8.190 nan 0.000 0.472 562 V N 4.611 124.598 119.914 0.121 0.000 2.446 562 V HA 0.056 4.174 4.120 -0.004 0.000 0.244 562 V C 0.700 176.887 176.094 0.155 0.000 1.039 562 V CA 1.558 63.886 62.300 0.047 0.000 1.045 562 V CB -0.439 31.213 31.823 -0.285 0.000 0.681 562 V HN 1.051 nan 8.190 nan 0.000 0.459 563 K N -0.167 120.367 120.400 0.222 0.000 2.607 563 K HA 0.544 4.862 4.320 -0.004 0.000 0.287 563 K C -1.617 175.248 176.600 0.441 0.000 0.996 563 K CA -0.924 55.509 56.287 0.244 0.000 0.876 563 K CB 1.750 34.330 32.500 0.133 0.000 1.496 563 K HN 0.135 nan 8.250 nan 0.000 0.415 564 Y N -2.026 118.473 120.300 0.331 0.000 2.571 564 Y HA 0.831 5.379 4.550 -0.003 0.000 0.341 564 Y C -1.803 174.322 175.900 0.376 0.000 1.076 564 Y CA -1.143 57.039 58.100 0.137 0.000 1.029 564 Y CB 1.430 39.752 38.460 -0.230 0.000 1.308 564 Y HN 0.972 nan 8.280 nan 0.000 0.461 565 W N 1.138 122.494 121.300 0.094 0.000 3.146 565 W HA 0.854 5.512 4.660 -0.003 0.000 0.319 565 W C -3.533 172.726 176.519 -0.433 0.000 1.258 565 W CA -2.303 54.987 57.345 -0.092 0.000 1.189 565 W CB 1.189 30.565 29.460 -0.140 0.000 1.412 565 W HN 0.464 nan 8.180 nan 0.000 0.567 566 P HA 0.328 nan 4.420 nan 0.000 0.286 566 P C -1.137 175.968 177.300 -0.325 0.000 1.261 566 P CA 0.069 62.560 63.100 -1.014 0.000 0.821 566 P CB 2.312 33.323 31.700 -1.148 0.000 1.013 567 E N 0.683 120.713 120.200 -0.283 0.000 2.407 567 E HA 0.294 4.642 4.350 -0.004 0.000 0.279 567 E C -1.144 175.415 176.600 -0.069 0.000 1.012 567 E CA -1.100 55.265 56.400 -0.059 0.000 0.800 567 E CB 1.114 30.908 29.700 0.157 0.000 1.276 567 E HN 0.135 nan 8.360 nan 0.000 0.452 568 K N 1.309 121.694 120.400 -0.025 0.000 2.472 568 K HA 0.169 4.486 4.320 -0.004 0.000 0.280 568 K C 0.408 177.014 176.600 0.010 0.000 1.028 568 K CA 0.683 56.962 56.287 -0.013 0.000 1.045 568 K CB 0.768 33.252 32.500 -0.026 0.000 0.902 568 K HN 0.592 nan 8.250 nan 0.000 0.478 569 G N 2.120 110.937 108.800 0.029 0.000 2.563 569 G HA2 0.009 3.967 3.960 -0.004 0.000 0.283 569 G HA3 0.009 3.967 3.960 -0.004 0.000 0.283 569 G C 0.618 175.539 174.900 0.034 0.000 1.309 569 G CA -0.464 44.664 45.100 0.045 0.000 1.022 569 G HN 0.570 nan 8.290 nan 0.000 0.501 570 K N -0.489 119.936 120.400 0.041 0.000 2.113 570 K HA -0.167 4.151 4.320 -0.004 0.000 0.208 570 K C 2.873 179.483 176.600 0.017 0.000 1.047 570 K CA 1.839 58.142 56.287 0.026 0.000 0.928 570 K CB -0.182 32.336 32.500 0.030 0.000 0.716 570 K HN 0.479 nan 8.250 nan 0.000 0.446 571 S N -0.642 115.087 115.700 0.048 0.000 2.447 571 S HA -0.039 4.429 4.470 -0.004 0.000 0.233 571 S C 1.595 176.158 174.600 -0.061 0.000 1.006 571 S CA 0.992 59.234 58.200 0.069 0.000 0.957 571 S CB -0.082 63.252 63.200 0.222 0.000 0.773 571 S HN 0.503 nan 8.310 nan 0.000 0.507 572 G N -0.269 108.467 108.800 -0.106 0.000 2.179 572 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.220 572 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.220 572 G C -0.115 174.546 174.900 -0.398 0.000 0.990 572 G CA -0.034 44.903 45.100 -0.272 0.000 0.646 572 G HN 0.471 nan 8.290 nan 0.000 0.517 573 F N 0.221 120.171 119.950 -0.001 0.000 2.403 573 F HA 0.702 5.227 4.527 -0.003 0.000 0.326 573 F C 0.853 176.645 175.800 -0.014 0.000 1.081 573 F CA -1.111 56.888 58.000 -0.001 0.000 1.041 573 F CB 1.224 40.231 39.000 0.011 0.000 1.234 573 F HN 0.096 nan 8.300 nan 0.000 0.503 574 L N 3.605 124.939 121.223 0.185 0.000 2.499 574 L HA 0.405 4.743 4.340 -0.004 0.000 0.273 574 L C -0.569 176.322 176.870 0.035 0.000 1.195 574 L CA -0.262 54.601 54.840 0.039 0.000 0.882 574 L CB 0.183 42.239 42.059 -0.006 0.000 1.133 574 L HN 0.498 nan 8.230 nan 0.000 0.483 575 V N 1.315 121.192 119.914 -0.061 0.000 2.914 575 V HA 0.519 4.637 4.120 -0.004 0.000 0.314 575 V C -0.977 174.958 176.094 -0.265 0.000 1.084 575 V CA -0.975 61.296 62.300 -0.047 0.000 0.963 575 V CB 1.455 33.293 31.823 0.024 0.000 1.025 575 V HN 0.799 nan 8.190 nan 0.000 0.432 576 W N 2.260 123.495 121.300 -0.109 0.000 2.316 576 W HA 0.717 5.375 4.660 -0.003 0.000 0.311 576 W C 0.623 176.909 176.519 -0.388 0.000 1.217 576 W CA -0.185 57.002 57.345 -0.263 0.000 1.199 576 W CB 1.116 30.478 29.460 -0.162 0.000 1.202 576 W HN 0.483 nan 8.180 nan 0.000 0.528 577 R N 3.037 123.169 120.500 -0.614 0.000 2.621 577 R HA 0.499 4.837 4.340 -0.004 0.000 0.292 577 R C -1.701 174.034 176.300 -0.941 0.000 0.969 577 R CA -1.276 54.361 56.100 -0.771 0.000 0.887 577 R CB 2.070 31.591 30.300 -1.297 0.000 1.180 577 R HN 0.455 nan 8.270 nan 0.000 0.450 578 Y N 1.661 121.815 120.300 -0.244 0.000 2.373 578 Y HA 0.302 4.850 4.550 -0.003 0.000 0.336 578 Y C -0.420 175.525 175.900 0.075 0.000 0.979 578 Y CA -1.074 57.033 58.100 0.012 0.000 1.080 578 Y CB 1.856 40.371 38.460 0.092 0.000 1.190 578 Y HN 0.346 nan 8.280 nan 0.000 0.446 579 L N 5.122 126.546 121.223 0.336 0.000 2.261 579 L HA 0.509 4.846 4.340 -0.004 0.000 0.289 579 L C -1.473 175.410 176.870 0.021 0.000 1.059 579 L CA -0.216 54.757 54.840 0.222 0.000 0.816 579 L CB 0.043 42.260 42.059 0.265 0.000 1.191 579 L HN 0.540 nan 8.230 nan 0.000 0.431 580 L N 5.757 126.840 121.223 -0.234 0.000 2.307 580 L HA 0.609 4.947 4.340 -0.004 0.000 0.284 580 L C -0.019 176.742 176.870 -0.182 0.000 1.023 580 L CA -0.152 54.488 54.840 -0.334 0.000 0.810 580 L CB 1.568 43.150 42.059 -0.794 0.000 1.231 580 L HN 0.596 nan 8.230 nan 0.000 0.423 581 R N 2.169 122.623 120.500 -0.077 0.000 2.670 581 R HA 0.536 4.873 4.340 -0.004 0.000 0.289 581 R C -0.499 175.783 176.300 -0.031 0.000 0.965 581 R CA -0.903 55.151 56.100 -0.077 0.000 0.899 581 R CB 1.402 31.365 30.300 -0.563 0.000 1.173 581 R HN 0.567 nan 8.270 nan 0.000 0.456 582 R N 1.564 121.919 120.500 -0.242 0.000 2.543 582 R HA 0.015 4.353 4.340 -0.004 0.000 0.277 582 R C -1.016 175.232 176.300 -0.088 0.000 1.074 582 R CA 0.362 56.087 56.100 -0.625 0.000 1.076 582 R CB 0.544 30.424 30.300 -0.700 0.000 0.993 582 R HN 0.522 nan 8.270 nan 0.000 0.459 583 D N 2.422 122.782 120.400 -0.065 0.000 2.586 583 D HA 0.174 4.812 4.640 -0.004 0.000 0.254 583 D C -1.986 174.316 176.300 0.003 0.000 1.248 583 D CA -0.316 53.716 54.000 0.054 0.000 0.843 583 D CB 0.423 41.311 40.800 0.146 0.000 1.332 583 D HN 0.421 nan 8.370 nan 0.000 0.523 584 D N 1.647 122.031 120.400 -0.027 0.000 2.931 584 D HA 0.140 4.777 4.640 -0.004 0.000 0.215 584 D C 0.227 176.508 176.300 -0.031 0.000 1.297 584 D CA -0.323 53.665 54.000 -0.020 0.000 0.892 584 D CB 1.870 42.648 40.800 -0.037 0.000 1.642 584 D HN -0.039 nan 8.370 nan 0.000 0.560 585 D N 1.518 121.908 120.400 -0.016 0.000 2.218 585 D HA -0.068 4.570 4.640 -0.004 0.000 0.204 585 D C -0.006 176.273 176.300 -0.034 0.000 0.976 585 D CA 0.997 54.984 54.000 -0.021 0.000 0.853 585 D CB 0.364 41.158 40.800 -0.009 0.000 0.939 585 D HN 0.503 nan 8.370 nan 0.000 0.481 586 E N 1.908 122.085 120.200 -0.037 0.000 2.316 586 E HA 0.185 4.533 4.350 -0.004 0.000 0.275 586 E C -2.180 174.351 176.600 -0.115 0.000 1.029 586 E CA -1.595 54.768 56.400 -0.061 0.000 0.871 586 E CB 0.802 30.476 29.700 -0.043 0.000 1.022 586 E HN 0.131 nan 8.360 nan 0.000 0.418 587 P HA 0.058 nan 4.420 nan 0.000 0.277 587 P C 0.009 177.096 177.300 -0.355 0.000 1.240 587 P CA -0.412 62.561 63.100 -0.211 0.000 0.798 587 P CB 0.725 32.320 31.700 -0.175 0.000 0.979 588 G N 2.388 110.836 108.800 -0.588 0.000 2.414 588 G HA2 0.132 4.090 3.960 -0.004 0.000 0.236 588 G HA3 0.132 4.090 3.960 -0.004 0.000 0.236 588 G C -1.713 172.569 174.900 -1.030 0.000 1.293 588 G CA -0.820 43.580 45.100 -1.166 0.000 0.869 588 G HN 0.353 nan 8.290 nan 0.000 0.556 589 P HA -0.042 nan 4.420 nan 0.000 0.226 589 P C 1.151 178.375 177.300 -0.127 0.000 1.153 589 P CA 0.856 63.794 63.100 -0.270 0.000 0.777 589 P CB 0.079 31.744 31.700 -0.058 0.000 0.794 590 W N 0.063 121.411 121.300 0.080 0.000 3.047 590 W HA 0.131 4.788 4.660 -0.004 0.000 0.250 590 W C 0.383 176.945 176.519 0.072 0.000 1.314 590 W CA 0.292 57.688 57.345 0.086 0.000 1.540 590 W CB -1.911 27.655 29.460 0.177 0.000 1.127 590 W HN -0.187 nan 8.180 nan 0.000 0.679 591 T N -1.637 112.731 114.554 -0.311 0.000 2.849 591 T HA 0.209 4.557 4.350 -0.004 0.000 0.284 591 T C 1.116 175.777 174.700 -0.066 0.000 1.004 591 T CA -0.450 61.570 62.100 -0.133 0.000 1.021 591 T CB 2.028 70.750 68.868 -0.243 0.000 1.013 591 T HN 0.154 nan 8.240 nan 0.000 0.527 592 K N 0.410 120.800 120.400 -0.017 0.000 2.044 592 K HA -0.213 4.105 4.320 -0.004 0.000 0.210 592 K C 2.027 178.603 176.600 -0.040 0.000 1.049 592 K CA 2.182 58.461 56.287 -0.014 0.000 0.927 592 K CB -0.185 32.316 32.500 0.001 0.000 0.713 592 K HN 0.756 nan 8.250 nan 0.000 0.443 593 E N -0.730 119.434 120.200 -0.060 0.000 2.107 593 E HA -0.058 4.290 4.350 -0.004 0.000 0.191 593 E C 1.959 178.504 176.600 -0.090 0.000 0.982 593 E CA 1.086 57.447 56.400 -0.065 0.000 0.809 593 E CB -0.461 29.201 29.700 -0.064 0.000 0.756 593 E HN 0.468 nan 8.360 nan 0.000 0.459 594 G N 1.598 110.313 108.800 -0.142 0.000 2.476 594 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.218 594 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.218 594 G C 1.438 176.275 174.900 -0.106 0.000 1.164 594 G CA 1.183 46.182 45.100 -0.169 0.000 0.768 594 G HN 0.187 nan 8.290 nan 0.000 0.560 595 K N 0.209 120.562 120.400 -0.078 0.000 2.057 595 K HA -0.058 4.259 4.320 -0.004 0.000 0.207 595 K C 2.211 178.789 176.600 -0.038 0.000 1.049 595 K CA 1.369 57.630 56.287 -0.043 0.000 0.931 595 K CB -0.104 32.385 32.500 -0.019 0.000 0.714 595 K HN 0.169 nan 8.250 nan 0.000 0.440 596 D N 0.190 120.567 120.400 -0.038 0.000 2.117 596 D HA -0.132 4.505 4.640 -0.004 0.000 0.197 596 D C 1.858 178.138 176.300 -0.034 0.000 0.987 596 D CA 1.013 54.995 54.000 -0.030 0.000 0.829 596 D CB -0.061 40.722 40.800 -0.027 0.000 0.961 596 D HN 0.099 nan 8.370 nan 0.000 0.460 597 R N 0.166 120.640 120.500 -0.044 0.000 2.073 597 R HA -0.027 4.311 4.340 -0.004 0.000 0.234 597 R C 2.376 178.651 176.300 -0.041 0.000 1.134 597 R CA 0.784 56.859 56.100 -0.042 0.000 0.952 597 R CB -0.283 29.986 30.300 -0.053 0.000 0.850 597 R HN 0.141 nan 8.270 nan 0.000 0.433 598 I N 0.810 121.351 120.570 -0.049 0.000 2.208 598 I HA -0.327 3.841 4.170 -0.004 0.000 0.245 598 I C 2.577 178.671 176.117 -0.039 0.000 1.097 598 I CA 1.423 62.693 61.300 -0.049 0.000 1.363 598 I CB -0.249 37.720 38.000 -0.053 0.000 1.051 598 I HN 0.226 nan 8.210 nan 0.000 0.413 599 K N 1.234 121.615 120.400 -0.032 0.000 2.026 599 K HA -0.273 4.045 4.320 -0.004 0.000 0.208 599 K C 2.240 178.827 176.600 -0.022 0.000 1.048 599 K CA 1.793 58.066 56.287 -0.024 0.000 0.929 599 K CB -0.076 32.413 32.500 -0.019 0.000 0.713 599 K HN 0.115 nan 8.250 nan 0.000 0.439 600 K N 0.750 121.137 120.400 -0.022 0.000 2.063 600 K HA -0.121 4.197 4.320 -0.004 0.000 0.208 600 K C 1.945 178.534 176.600 -0.018 0.000 1.048 600 K CA 1.306 57.582 56.287 -0.018 0.000 0.928 600 K CB -0.064 32.426 32.500 -0.018 0.000 0.713 600 K HN 0.153 nan 8.250 nan 0.000 0.442 601 L N -0.167 121.042 121.223 -0.023 0.000 2.478 601 L HA 0.077 4.415 4.340 -0.004 0.000 0.223 601 L C 1.119 177.973 176.870 -0.028 0.000 1.140 601 L CA 0.587 55.413 54.840 -0.024 0.000 0.842 601 L CB -0.223 41.819 42.059 -0.028 0.000 0.953 601 L HN 0.650 nan 8.230 nan 0.000 0.452 602 G N 0.825 109.608 108.800 -0.029 0.000 2.176 602 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.252 602 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.252 602 G C 0.220 175.094 174.900 -0.044 0.000 1.024 602 G CA -0.223 44.859 45.100 -0.029 0.000 0.755 602 G HN 0.233 nan 8.290 nan 0.000 0.507 603 L N 0.199 121.387 121.223 -0.058 0.000 2.453 603 L HA 0.553 4.891 4.340 -0.004 0.000 0.272 603 L C 0.854 177.668 176.870 -0.092 0.000 1.182 603 L CA 0.666 55.452 54.840 -0.090 0.000 0.858 603 L CB 1.153 43.148 42.059 -0.106 0.000 1.120 603 L HN 0.278 nan 8.230 nan 0.000 0.474 604 T N 3.042 117.525 114.554 -0.119 0.000 2.868 604 T HA 0.354 4.701 4.350 -0.004 0.000 0.306 604 T C -0.548 174.047 174.700 -0.174 0.000 1.224 604 T CA -0.829 61.209 62.100 -0.104 0.000 1.012 604 T CB 1.487 70.327 68.868 -0.047 0.000 1.221 604 T HN 0.451 nan 8.240 nan 0.000 0.499 605 M N 3.923 123.412 119.600 -0.185 0.000 2.284 605 M HA 0.210 4.688 4.480 -0.004 0.000 0.351 605 M C -0.191 175.839 176.300 -0.451 0.000 1.443 605 M CA 0.395 55.480 55.300 -0.359 0.000 1.031 605 M CB 0.238 32.597 32.600 -0.402 0.000 1.893 605 M HN 0.390 nan 8.290 nan 0.000 0.456 606 Q N 5.044 124.568 119.800 -0.459 0.000 2.274 606 Q HA 0.275 4.613 4.340 -0.004 0.000 0.256 606 Q C -1.476 174.295 176.000 -0.382 0.000 0.927 606 Q CA 0.094 55.724 55.803 -0.290 0.000 0.939 606 Q CB 0.654 29.296 28.738 -0.159 0.000 1.201 606 Q HN 0.671 nan 8.270 nan 0.000 0.426 607 Y N 1.651 121.982 120.300 0.052 0.000 2.487 607 Y HA 0.396 4.943 4.550 -0.004 0.000 0.337 607 Y C -1.755 174.212 175.900 0.113 0.000 1.076 607 Y CA -2.466 55.669 58.100 0.057 0.000 1.115 607 Y CB 0.718 39.266 38.460 0.146 0.000 1.235 607 Y HN 0.464 nan 8.280 nan 0.000 0.468 608 P HA 0.002 nan 4.420 nan 0.000 0.269 608 P C -0.594 176.856 177.300 0.250 0.000 1.215 608 P CA -0.418 62.816 63.100 0.223 0.000 0.780 608 P CB 0.520 32.327 31.700 0.178 0.000 0.898 609 E N 1.040 121.343 120.200 0.172 0.000 2.465 609 E HA 0.153 4.501 4.350 -0.004 0.000 0.260 609 E C 1.141 177.831 176.600 0.149 0.000 0.980 609 E CA 0.942 57.428 56.400 0.144 0.000 0.927 609 E CB -0.505 29.253 29.700 0.097 0.000 0.934 609 E HN 0.745 nan 8.360 nan 0.000 0.459 610 G N 3.712 112.592 108.800 0.134 0.000 2.234 610 G HA2 -0.409 3.549 3.960 -0.004 0.000 0.260 610 G HA3 -0.409 3.549 3.960 -0.004 0.000 0.260 610 G C 0.544 175.517 174.900 0.121 0.000 0.987 610 G CA 0.554 45.715 45.100 0.102 0.000 0.625 610 G HN 0.736 nan 8.290 nan 0.000 0.532 611 Y N 1.188 121.530 120.300 0.070 0.000 2.128 611 Y HA 0.061 4.609 4.550 -0.004 0.000 0.284 611 Y C 2.726 178.629 175.900 0.005 0.000 1.154 611 Y CA 2.409 60.554 58.100 0.076 0.000 1.149 611 Y CB -0.377 38.197 38.460 0.190 0.000 0.976 611 Y HN 0.310 nan 8.280 nan 0.000 0.505 612 L N -0.051 121.164 121.223 -0.014 0.000 2.046 612 L HA -0.223 4.115 4.340 -0.004 0.000 0.208 612 L C 2.394 179.164 176.870 -0.166 0.000 1.077 612 L CA 1.800 56.531 54.840 -0.182 0.000 0.747 612 L CB -0.653 41.335 42.059 -0.118 0.000 0.896 612 L HN 0.294 nan 8.230 nan 0.000 0.432 613 E N 0.281 120.432 120.200 -0.082 0.000 2.070 613 E HA -0.276 4.072 4.350 -0.004 0.000 0.197 613 E C 2.242 178.785 176.600 -0.095 0.000 1.004 613 E CA 1.362 57.722 56.400 -0.065 0.000 0.805 613 E CB -0.236 29.450 29.700 -0.024 0.000 0.744 613 E HN 0.522 nan 8.360 nan 0.000 0.451 614 A N 0.772 123.518 122.820 -0.124 0.000 2.019 614 A HA -0.129 4.189 4.320 -0.004 0.000 0.219 614 A C 2.102 179.574 177.584 -0.186 0.000 1.164 614 A CA 0.950 52.905 52.037 -0.137 0.000 0.644 614 A CB -0.367 18.552 19.000 -0.134 0.000 0.805 614 A HN 0.158 nan 8.150 nan 0.000 0.449 615 L N -1.216 119.843 121.223 -0.273 0.000 2.270 615 L HA 0.013 4.351 4.340 -0.004 0.000 0.210 615 L C 2.547 179.325 176.870 -0.153 0.000 1.104 615 L CA 0.612 55.302 54.840 -0.248 0.000 0.804 615 L CB -0.184 41.666 42.059 -0.349 0.000 0.937 615 L HN 0.388 nan 8.230 nan 0.000 0.450 616 A N -0.397 122.348 122.820 -0.126 0.000 2.263 616 A HA -0.052 4.266 4.320 -0.004 0.000 0.205 616 A C 0.797 178.347 177.584 -0.057 0.000 1.226 616 A CA 0.593 52.582 52.037 -0.081 0.000 0.810 616 A CB -0.548 18.414 19.000 -0.063 0.000 0.784 616 A HN 0.387 nan 8.150 nan 0.000 0.486 617 N N 0.681 119.342 118.700 -0.064 0.000 2.453 617 N HA 0.251 4.989 4.740 -0.004 0.000 0.270 617 N C -0.038 175.455 175.510 -0.028 0.000 1.195 617 N CA 0.375 53.406 53.050 -0.032 0.000 0.902 617 N CB 0.552 39.021 38.487 -0.031 0.000 1.186 617 N HN 0.366 nan 8.380 nan 0.000 0.510 618 A N 1.416 124.200 122.820 -0.059 0.000 2.655 618 A HA 0.261 4.578 4.320 -0.004 0.000 0.297 618 A C -0.175 177.369 177.584 -0.066 0.000 1.461 618 A CA 0.226 52.197 52.037 -0.111 0.000 1.146 618 A CB -0.552 18.355 19.000 -0.155 0.000 1.108 618 A HN 0.451 nan 8.150 nan 0.000 0.550 619 H N 0.000 119.055 119.070 -0.024 0.000 2.539 619 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 619 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 619 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 619 H HN 0.000 nan 8.280 nan 0.000 0.496